3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C22H16N4O2S2 — CID 27373417

IUPAC3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1
InChIInChI=1S/C22H16N4O2S2/c27-21-19-17(11-12-29-19)23-22(26(21)13-15-7-3-1-4-8-15)30-14-18-24-20(25-28-18)16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyWSJUWNFFTFTQAX-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.85
Rot. Bonds6

About 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373417) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373417
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC Name3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1
InChIInChI=1S/C22H16N4O2S2/c27-21-19-17(11-12-29-19)23-22(26(21)13-15-7-3-1-4-8-15)30-14-18-24-20(25-28-18)16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyWSJUWNFFTFTQAX-UHFFFAOYSA-N
XLogP4.85
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 17426145
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373447
3-[(3-methoxyphenyl)methyl]-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 50772033
3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 50771852
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33345743
5-[(1-benzylbenzimidazol-2-yl)sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 5303871
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 27373170
3-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373210
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373417) is 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2nc(-c3ccccc3)no2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WSJUWNFFTFTQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c27-21-19-17(11-12-29-19)23-22(26(21)13-15-7-3-1-4-8-15)30-14-18-24-20(25-28-18)16-9-5-2-6-10-16/h1-12H,13-14H2.
What are the key properties of 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).